(2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid

C59H65N9O12S3 — CID 87755676

About (2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid

(2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid (PubChem CID 87755676) has the molecular formula C59H65N9O12S3 and a molecular weight of 1188.42 g/mol. Its IUPAC name is (2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid
• PubChem CID: 87755676
• Molecular Formula: C59H65N9O12S3
• Molecular Weight: 1188.42 g/mol
• Exact Mass: 1187.39
• IUPAC Name: (2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid
• SMILES: COC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCN(C(=O)OC(C)(C)C)[C@H](C)CS(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C59H65N9O12S3/c1-42(41-81(72,73)74)66(57(71)80-58(2,3)4)36-34-64-82(75,76)50-27-22-43(23-28-50)44-24-29-51(30-25-44)83(77,78)65-52(55(70)79-5)40-62-54(69)45-26-31-53-46(38-45)39-63-68(53)35-15-32-60-56-61-33-37-67(56)59(47-16-9-6-10-17-47,48-18-11-7-12-19-48)49-20-13-8-14-21-49/h6-14,16-31,33,37-39,42,52,64-65H,15,32,34-36,40-41H2,1-5H3,(H,60,61)(H,62,69)(H,72,73,74)/t42-,52+/m1/s1
• InChIKey: RMFXUZLMVOCMMO-GWSZFNDNSA-N
• XLogP: 7.28
• TPSA: 279.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.42
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid?

The IUPAC name of (2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid (CID 87755676) is (2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid.

What is the SMILES notation for (2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid?

The canonical SMILES for (2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid is COC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCN(C(=O)OC(C)(C)C)[C@H](C)CS(=O)(=O)O)cc2)cc1.

What is the InChIKey of (2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid?

The InChIKey is RMFXUZLMVOCMMO-GWSZFNDNSA-N. The full InChI is InChI=1S/C59H65N9O12S3/c1-42(41-81(72,73)74)66(57(71)80-58(2,3)4)36-34-64-82(75,76)50-27-22-43(23-28-50)44-24-29-51(30-25-44)83(77,78)65-52(55(70)79-5)40-62-54(69)45-26-31-53-46(38-45)39-63-68(53)35-15-32-60-56-61-33-37-67(56)59(47-16-9-6-10-17-47,48-18-11-7-12-19-48)49-20-13-8-14-21-49/h6-14,16-31,33,37-39,42,52,64-65H,15,32,34-36,40-41H2,1-5H3,(H,60,61)(H,62,69)(H,72,73,74)/t42-,52+/m1/s1.

What are the key properties of (2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid?

(2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid has a molecular weight of 1188.42 g/mol, XLogP of 7.28, 25 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]phenyl]phenyl]sulfonylamino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 87755676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).